Celludinone A2

ID: ALA5267472

Chembl Id: CHEMBL5267472

Max Phase: Preclinical

Molecular Formula: C23H26O5

Molecular Weight: 382.46

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)=CCc1ccc(O)c([C@]2(O)c3c(O)cc(C)cc3C(=O)C2(C)C)c1O

Standard InChI:  InChI=1S/C23H26O5/c1-12(2)6-7-14-8-9-16(24)19(20(14)26)23(28)18-15(21(27)22(23,4)5)10-13(3)11-17(18)25/h6,8-11,24-26,28H,7H2,1-5H3/t23-/m1/s1

Standard InChI Key:  JIIKZACQDAPJRU-HSZRJFAPSA-N

Alternative Forms

  1. Parent:

    ALA5267472

    ---

Associated Targets(Human)

SOAT1 Tchem Acyl coenzyme A:cholesterol acyltransferase 1 (857 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SOAT2 Tchem Acyl coenzyme A:cholesterol acyltransferase 2 (288 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

SOAT1 Sterol O-acyltransferase 1 (51 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SOAT2 Sterol O-acyltransferase 2 (51 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 382.46Molecular Weight (Monoisotopic): 382.1780AlogP: 4.08#Rotatable Bonds: 3
Polar Surface Area: 97.99Molecular Species: NEUTRALHBA: 5HBD: 4
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 9.06CX Basic pKa: CX LogP: 4.70CX LogD: 4.69
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.60Np Likeness Score: 1.42

References

1. Bhattacharjee P, Rutland N, Iyer MR..  (2022)  Targeting Sterol O-Acyltransferase/Acyl-CoA:Cholesterol Acyltransferase (ACAT): A Perspective on Small-Molecule Inhibitors and Their Therapeutic Potential.,  65  (24.0): [PMID:36473091] [10.1021/acs.jmedchem.2c01265]

Source